Added file IO for options

aiida_fleur/cmdline/launch/launch.py

@@ -654,7 +654,7 @@ def launch_ssdisp(structure, inpgen, calc_parameters, fleur, wf_parameters, scf_
         import json
         with open("ssdisp_conv.json","w") as file:
             json.dump(ssdisp_output,file,indent=2)
-
+        #TODO plotting would be nice here 
 
 @click.command('dmi')
 @options.STRUCTURE_OR_FILE(default=defaults.get_fept_film_structure, show_default=True)

aiida_fleur/cmdline/util/options.py

@@ -17,7 +17,7 @@
 from aiida.cmdline.params import types
 from aiida.cmdline.params.options import OverridableOption
 from .defaults import get_inpgen, get_fleur, get_si_bulk_structure
-from .types import StructureNodeOrFileParamType,WFParameterType,RemoteType,FleurinpType
+from .types import StructureNodeOrFileParamType,WFParameterType,RemoteType,FleurinpType,OptionsType
 
 STRUCTURE_OR_FILE = OverridableOption(
     '-s',
@@ -91,7 +91,7 @@
 
 OPTION_NODE = OverridableOption('-opt',
                                 '--option-node',
-                                type=types.DataParamType(sub_classes=('aiida.data:core.dict',)),
+                                type=OptionsType(),
                                 help='Dict, an option node for the workchain.')
 
 MAX_NUM_MACHINES = OverridableOption('-N',

aiida_fleur/cmdline/util/types.py

@@ -57,6 +57,55 @@
 
                     }
 
+class OptionsType(click.ParamType):
+    """
+    Type to construct options for the computational resources to use
+    """
+    name= "options for Computational resources"
+    def convert(self,value,param,ctx):
+
+        wf_options_template='''{ 
+"resources": {
+    "num_machines": 1, //Number of computing nodes
+    "num_mpiprocs_per_machine": 1, //Number of MPI processes per node
+    "num_cpus_per_mpiproc": 2 //Number of OMP threads per MPI process
+},
+"withmpi": true, //This flag makes sure that the process is submitted using MPI
+"max_wallclock_seconds": 3600 //Maximum wallclock time in seconds
+}'''
+
+
+        try:
+            #Perhaps a pk or uuid was given?
+            return types.DataParamType(sub_classes=('aiida.data:core.dict',)).convert(value, param, ctx)
+        except:
+            pass #Ok this failed, then we examine the argument as a filename
+
+        if value=="template.json":
+            print("Writing template to wf_options.json")
+            with open(f"wf_options.json","w") as f:
+                f.write(wf_options_template)          
+            quit()
+
+        import os
+        if (os.path.isfile(value)):
+            # a file was given. Create a dict from the file and use it
+            try:
+                with open(value,"r") as f:
+                    import json
+                    from json_minify import json_minify
+
+                    wf_options=json.loads(json_minify(f.read()))
+            except RuntimeError as error:
+                print(error)
+                print(f"{value} could not be converted into a dict")
+                os.abort()
+            aiida_dict=DataFactory("dict")
+            wf_dict=aiida_dict(wf_options)
+
+            return wf_dict 
+
+        return None 
 
 class FleurinpType(click.ParamType):
     """